Literature DB >> 28595413

A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism.

Achintya Kumar Dutta1, Frank Neese1, Róbert Izsák1.   

Abstract

A simple scheme for calculating approximate transition moments within the framework of the equation of motion coupled cluster method is proposed. It relies on a matrix inversion technique to calculate the excited state left eigenvectors and requires no additional cost over that of the excitation energy calculation. The new approximation gives almost identical UV-Vis spectra to that obtained using the standard equation of motion coupled cluster method with single and double excitations for molecules in a standard test set.

Year:  2017        PMID： 28595413      PMCID： PMC5461178          DOI： 10.1063/1.4984618

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  23 in total

1.  An overlap fitted chain of spheres exchange method.

Authors:  Róbert Izsák; Frank Neese
Journal:  J Chem Phys       Date:  2011-10-14       Impact factor: 3.488

2.  Calculation of excited-state properties using general coupled-cluster and configuration-interaction models.

Authors:  Mihály Kállay; Jürgen Gauss
Journal:  J Chem Phys       Date:  2004-11-15       Impact factor: 3.488

3.  Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting.

Authors:  Danylo Kats; Tatiana Korona; Martin Schütz
Journal:  J Chem Phys       Date:  2007-08-14       Impact factor: 3.488

4.  Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space.

Authors:  Anna I Krylov
Journal:  Annu Rev Phys Chem       Date:  2008       Impact factor: 12.703

5.  Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space.

Authors:  Róbert Izsák; Frank Neese; Wim Klopper
Journal:  J Chem Phys       Date:  2013-09-07       Impact factor: 3.488

6.  The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methods.

Authors:  Christian Kollmar; Frank Neese
Journal:  J Chem Phys       Date:  2011-08-14       Impact factor: 3.488

7.  CC2 oscillator strengths within the local framework for calculating excitation energies (LoFEx).

Authors:  Pablo Baudin; Thomas Kjærgaard; Kasper Kristensen
Journal:  J Chem Phys       Date:  2017-04-14       Impact factor: 3.488

8.  General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks.

Authors:  Evgeny Epifanovsky; Dmitry Zuev; Xintian Feng; Kirill Khistyaev; Yihan Shao; Anna I Krylov
Journal:  J Chem Phys       Date:  2013-10-07       Impact factor: 3.488

9.  Speeding up equation of motion coupled cluster theory with the chain of spheres approximation.

Authors:  Achintya Kumar Dutta; Frank Neese; Róbert Izsák
Journal:  J Chem Phys       Date:  2016-01-21       Impact factor: 3.488

10.  Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.

Authors:  Marko Schreiber; Mario R Silva-Junior; Stephan P A Sauer; Walter Thiel
Journal:  J Chem Phys       Date:  2008-04-07       Impact factor: 3.488
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